ISSN:
0192-8651
Keywords:
general coupling operator
;
coupling operator
;
wave functions
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
We comment on the convergence of the general coupling operator for all types of one-configuration or multiconfigurational wave functions that still preserve the one-configuration structure for the energy expression. The choice on the best arbitrary real and antisymmetric parameters inherent in the coupling operator methodology is discussed, giving a theoretical reason. Another type of coupling operator is defined, presented, and analyzed. Finally, we give some numerical examples related to the low-lying electronic states of a cluster model for K2NiF4 solid. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 368-376, 1998
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
